I was tried the keyword "polar" for the calculation. I was unable to get the result. I need a suggestion about it. Please tell me keywords that I can use it in Gauss view 5.0 for calculation. Addition with this please tell me how can I analyze the result after the job.
Dear Nayim
I think you must use #p + polar keywords, for example
====================================================
#p b3lyp/6-311++g(d,p) polar
====================================================
then near the end of the output file (case.log) you can see blocks for polarizabilities and hyperpolarizabilities components for \omega=0 , such as below:
====================================================
SCF Polarizability for W= 0.000000:
1 2 3
1 0.312612D+03
2 -0.211681D+01 0.225379D+03
3 0.847863D+01 0.226435D+02 0.206027D+03
Isotropic polarizability for W= 0.000000 248.01 Bohr**3.
SCF Static Hyperpolarizability:
K= 1 block:
1
1 -0.268031D+03
K= 2 block:
1 2
1 -0.124078D+03
2 -0.102746D+03 -0.499262D+02
K= 3 block:
1 2 3
1 -0.208803D+03
2 -0.307814D+02 0.849709D+02
3 -0.714732D+02 0.155044D+02 0.263499D+02
====================================================
which include the 10 components of hyperpolarizability tensor that are Bxxx, Bxxy, Bxyy, Byyy, Bxxz, Bxyz, Byyz, Bxzz, Byzz, and Bzzz; respectively.
The components of beta can be calculated using the following equation
B_i = B_iii + 1/3 sum (B_ijj+B_jij+B_ijj) i = x,y,z
and the total hyperpolarizability is:
B_tot = (Bx^2+By^2+Bz^2)^1/2
b_tot = {(b_xxx+b_xyy+b_xzz)^2+(b_yyy+b_yzz+yxx)^2+(b_zzz+b_zxx+b_zyy)^2}^1/2
I hope these to be useful for you.
Mr. Sepay ,
You can use also TD under PCM for data in solution along with the shown by Mr. Abdolmaleki approach, because of he has given only gas-phase analysis.
You can also use below shell script to extract data from Gaussian output.
http://dx.doi.org/10.13140/RG.2.1.4717.1287
Hi
At the B3LYP and MP2 levels, you can use keywords ″polar=enonly″ and ″polar=cubic″ by G09, respectively. These keywords can provide the polarizability and hyper-polarizability in the end of output file. Both keywords work at the unrestricted (U) and restricted (R) systems. All reported values of output are in atomic unit (a.u).
Main problem is the calculation of hyper-polarizability at the restricted-open shell (RO) systems. In this situation, G09 cannot print hyper-polarizability in output file. Because, the RO gradients are not implemented in G09. So there are no keyword to compute hyper-polarizability at the RO systems by G09. This means that you should calculate RO hyper-polarizability from the RO energies obtained with G09 doing the finite field derivatives "by hand". Procedure is in ″J. Chem. Phys. 94, 1182 (1991)″.
Please watch the video..
https://www.youtube.com/watch?v=VEQ0VRt2hdA
please look at the bottom link.
http://www.gaussian.com/g_tech/g_ur/k_polar.htm
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